Chemical Data Processing Library C++ API - Version 1.4.0
DGConstraintGeneratorSettings.hpp
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1 /*
2  * DGConstraintGeneratorSettings.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_CONFGEN_DGCONSTRAINTGENERATORSETTINGS_HPP
30 #define CDPL_CONFGEN_DGCONSTRAINTGENERATORSETTINGS_HPP
31 
33 
34 
35 namespace CDPL
36 {
37 
38  namespace ConfGen
39  {
40 
45  {
46 
47  public:
50 
55 
60 
65  void excludeHydrogens(bool exclude);
66 
71  bool excludeHydrogens() const;
72 
77  void regardAtomConfiguration(bool regard);
78 
84 
89  void regardBondConfiguration(bool regard);
90 
96 
97  private:
98  bool exclHydrogens;
99  bool atomConfig;
100  bool bondConfig;
101  };
102  } // namespace ConfGen
103 } // namespace CDPL
104 
105 #endif // CDPL_CONFGEN_DGCONSTRAINTGENERATORSETTINGS_HPP
Definition of the preprocessor macro CDPL_CONFGEN_API.
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Bundle of configuration parameters for distance-geometry constraint generation via class ConfGen::DGC...
Definition: DGConstraintGeneratorSettings.hpp:45
void regardAtomConfiguration(bool regard)
Specifies whether atom stereo center configurations shall be enforced by volume constraints.
bool regardAtomConfiguration() const
Tells whether atom stereo center configurations are enforced.
DGConstraintGeneratorSettings()
Constructs the DGConstraintGeneratorSettings instance with default configuration parameter values.
bool regardBondConfiguration() const
Tells whether bond stereo center configurations are enforced.
void regardBondConfiguration(bool regard)
Specifies whether bond stereo center configurations (cis/trans) shall be enforced.
static const DGConstraintGeneratorSettings DEFAULT
A static instance providing configuration parameter default values.
Definition: DGConstraintGeneratorSettings.hpp:49
void excludeHydrogens(bool exclude)
Specifies whether hydrogen atoms shall be excluded from the constraint set.
bool excludeHydrogens() const
Tells whether hydrogen atoms are excluded from the constraint set.
virtual ~DGConstraintGeneratorSettings()
Destructor.
Definition: DGConstraintGeneratorSettings.hpp:59
The namespace of the Chemical Data Processing Library.